2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 547364
• 分子式: C14H11F3N2O5
• 平均质量: 344.2427496
• 单一同位素质量: 344.06200612
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCC(F)(F)F
• InChI: InChI=1S/C14H11F3N2O5/c15-14(16,17)6-18-13(20)9-4-22-12(19-9)5-21-8-1-2-10-11(3-8)24-7-23-10/h1-4H,5-7H2,(H,18,20)
• InChIKey: RQYOZKFRIRYLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.104835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5936018
• LogD (pH = 7.4): 1.5935943
• Log P: 1.593602
• 摩尔折射率: 71.9903 cm^3
• 极化性: 27.133455 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.62
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5